PC-Compounds ::= { { id { id cid 71020550 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 14, 15, 15, 15 }, aid2 { 7, 13, 12, 14, 16, 26, 16, 8, 9, 12, 10, 11, 10, 17, 11, 18, 19, 20, 14, 16, 21, 22, 15, 23, 24, 25 }, order { single, single, double, double, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { -24448, 10, -4 }, { 35075, 10, -4 }, { 45277, 10, -4 }, { -55318, 10, -4 }, { -48734, 10, -4 }, { 16011, 10, -4 }, { -1118, 10, -3 }, { 6971, 10, -4 }, { 11454, 10, -4 }, { -6624, 10, -4 }, { -2141, 10, -4 }, { 30184, 10, -4 }, { -33607, 10, -4 }, { 40224, 10, -4 }, { 43289, 10, -4 }, { -46434, 10, -4 }, { 10321, 10, -4 }, { 18198, 10, -4 }, { -13294, 10, -4 }, { -5638, 10, -4 }, { -35796, 10, -4 }, { -29723, 10, -4 }, { 47842, 10, -4 }, { 50318, 10, -4 }, { 3414, 10, -3 }, { -63797, 10, -4 } }, y { { -4002, 10, -4 }, { 1759, 10, -3 }, { -9054, 10, -4 }, { 7455, 10, -4 }, { -13431, 10, -4 }, { 3604, 10, -4 }, { -1506, 10, -4 }, { 14195, 10, -4 }, { -9544, 10, -4 }, { 11642, 10, -4 }, { -121, 10, -2 }, { 6266, 10, -4 }, { 5428, 10, -4 }, { -4982, 10, -4 }, { -10065, 10, -4 }, { -1496, 10, -4 }, { 24513, 10, -4 }, { -18037, 10, -4 }, { 2017, 10, -3 }, { -2236, 10, -3 }, { 13104, 10, -4 }, { 9859, 10, -4 }, { -2098, 10, -4 }, { -18413, 10, -4 }, { -13597, 10, -4 }, { 3197, 10, -4 } }, z { { 6315, 10, -4 }, { -1656, 10, -4 }, { 8547, 10, -4 }, { -7922, 10, -4 }, { -1662, 10, -4 }, { 1006, 10, -4 }, { 4575, 10, -4 }, { 1816, 10, -4 }, { 1981, 10, -4 }, { 36, 10, -2 }, { 3765, 10, -4 }, { -869, 10, -4 }, { 769, 10, -4 }, { -1798, 10, -4 }, { -1555, 10, -3 }, { -2916, 10, -4 }, { 1135, 10, -4 }, { 1408, 10, -4 }, { 4448, 10, -4 }, { 4519, 10, -4 }, { 8264, 10, -4 }, { -8485, 10, -4 }, { -21483, 10, -4 }, { -14851, 10, -4 }, { -20365, 10, -4 }, { -10412, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043BB00600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 406196, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35587, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10354089 29 8070023385102881743", "11401426 45 18413384341314707131", "11471102 20 18409730677229509184", "11858739 19 17703793574342811773", "12032990 46 18343027683185595968", "12251169 10 9583512131948265745", "12670543 26 18335424504323683063", "13237642 15 10159695798457170749", "13533116 47 15769781213151947206", "13690532 89 18412826893145852667", "13760787 19 16660369198741525322", "13760787 5 18339938072559812313", "13862211 1 18411415103052178603", "14123238 8 12895068526756441979", "14911166 2 18335707138967917518", "15048467 5 13262404370885980174", "15196674 1 18409166645044484609", "15848700 24 18343589516864375212", "17834072 33 18341894129773593511", "17834072 8 18408045099833521279", "18186145 218 18259985980776259036", "200 152 17989205936816087281", "20369508 70 18408318887504528760", "20645477 70 18342181072433770982", "21267235 1 18412554201340657315", "212847 35 17530966873838732404", "221490 88 18122347036906186595", "22224240 67 17489294301537359242", "22713019 99 18272095980596737230", "23402539 116 18412257324864158005", "23402655 69 18336820910673262333", "23559900 14 18342175617867698024", "29717793 49 17917992754876344997", "3286 77 17060339591844890096", "32948 21 17676766491799979988", "4072396 5 18262503815412570282", "4990 188 18341897385121576463", "5104073 3 18410857693891120777", "522135 26 17530965774490693386", "633830 44 17894907477242609263", "69090 78 18131069346342273182" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29993, 10, -2 }, { 1084, 10, -2 }, { 144, 10, -2 }, { 88, 10, -2 }, { 792, 10, -2 }, { 21, 10, -2 }, { 17, 10, -2 }, { -191, 10, -2 }, { 29, 10, -1 }, { -53, 10, -2 }, { 4, 10, -2 }, { -52, 10, -2 }, { -18, 10, -2 }, { 31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 62431, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1697, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 46, 160, 79, 131, 56, 60, 50, 66, 43, 156, 10, 70, 99, 2, 139, 76, 96, 154, 17, 150, 12, 55, 48, 94, 45, 133, 147, 115, 35, 8, 33, 136, 103, 125, 30, 105, 32, 84, 88, 106, 138, 65, 82, 53, 23, 85, 114, 37, 24, 143, 49, 40, 25, 68, 27, 151, 148, 34, 155, 107, 52, 39, 31, 41, 74, 47, 26, 64, 86, 9, 20, 142, 42, 14, 119, 77, 18, 78, 69, 157, 19, 3, 100, 15, 59, 108, 145, 117, 144, 29, 6, 51, 132, 38, 21, 22, 75, 63, 13, 16, 93, 92, 109, 80, 67, 83, 118, 134, 91, 57, 54, 130, 159, 72, 112, 90, 28, 152, 61, 126, 104, 149, 4, 122, 87, 137, 98, 101, 116, 129, 124, 7, 123, 153, 158, 146, 73, 81, 11, 127, 89, 140, 111, 95, 58, 5, 71, 62, 110, 121, 128, 102, 97, 36, 120, 135, 141, 113, 44 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "21", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.48", "13 0.34", "14 0.51", "15 0.06", "16 0.66", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "26 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 0.09", "7 0.08", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 16 anion", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }